UCSF

ZINC13583446

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 22nd, 2008 25 No

Popular Name: (8S,11S,13S,14S,17S)-17-hydroxy-13-methyl-11-pentyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopent (8S,11S,13S,14S,17S)-17-hydroxy-…

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Download: MOL2 SDF SMILES Flexibase

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 5.20 10.45 -7.29 1 2 0 37 342.523 4 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ANDR-2-E Androgen Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
GCR-2-E Glucocorticoid Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 125 0.39 Binding ≤ 10μM
ANDR-2-E Androgen Receptor (cluster #2 Of 3), Eukaryotic Eukaryotes 17 0.44 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ANDR_HUMAN P10275 Androgen Receptor, Human 0.1 0.56 Binding ≤ 1μM
GCR_HUMAN P04150 Glucocorticoid Receptor, Human 125 0.39 Binding ≤ 1μM
ANDR_HUMAN P10275 Androgen Receptor, Human 0.1 0.56 Binding ≤ 10μM
GCR_HUMAN P04150 Glucocorticoid Receptor, Human 125 0.39 Binding ≤ 10μM
ANDR_HUMAN P10275 Androgen Receptor, Human 17 0.44 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
BMAL1:CLOCK,NPAS2 activates circadian gene expression
Nuclear Receptor transcription pathway

Analogs ( Draw Identity 99% 90% 80% 70% )